![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
B5P : Summary
Code ![](/pdbe/static/images/help.png)
|
B5P
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C19 H22 N6 O6 S2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
494.545 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C |
SMILES
|
CACTVS |
3.341 |
CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HJSHQVOBZCLIRI-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
55 (33 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2009-05-06
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
B5P : Atoms of Molecule
Total Number of Atoms: 55
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
N |
N |
0 |
4.282 |
-4.749 |
0.843 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
5.172 |
-4.017 |
-0.163 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
5.299 |
-4.856 |
-1.437 |
4 |
C4 |
C |
C4 |
N |
N |
N |
0 |
4.548 |
-2.663 |
-0.505 |
5 |
C5 |
C |
C5 |
N |
N |
N |
0 |
4.536 |
-1.778 |
0.743 |
6 |
C6 |
C |
C6 |
N |
N |
N |
0 |
2.608 |
-0.305 |
0.551 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
2.025 |
0.997 |
0.22 |
8 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.938 |
-0.481 |
0.416 |
9 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
4.21 |
1.766 |
-0.35 |
10 |
O1 |
O |
O1 |
N |
N |
N |
0 |
1.903 |
-1.215 |
0.947 |
11 |
C8 |
C |
C8 |
N |
N |
N |
0 |
2.865 |
2.007 |
-0.228 |
12 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.361 |
3.214 |
-0.553 |
13 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
6.039 |
0.604 |
-0.24 |
14 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
5.251 |
2.566 |
-0.772 |
15 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
6.369 |
1.824 |
-0.693 |
16 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
4.742 |
0.551 |
-0.028 |
17 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.577 |
1.23 |
0.36 |
18 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-2.313 |
1.186 |
0.369 |
19 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-1.546 |
0.098 |
0.772 |
20 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-2.165 |
-1.118 |
1.028 |
21 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-7.72 |
-1.389 |
-0.388 |
22 |
S2 |
S |
S2 |
N |
N |
N |
0 |
-6.314 |
-1.576 |
-0.471 |
23 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-5.688 |
-2.703 |
0.127 |
24 |
C18 |
C |
C18 |
N |
N |
N |
0 |
-5.743 |
-1.362 |
-2.179 |
25 |
N6 |
N |
N6 |
N |
N |
N |
0 |
-5.681 |
-0.279 |
0.342 |
26 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-4.295 |
-0.152 |
0.484 |
27 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-3.677 |
1.067 |
0.226 |
28 |
S1 |
S |
S1 |
N |
N |
N |
0 |
-1.503 |
2.716 |
0.037 |
29 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-1.67 |
3.522 |
1.196 |
30 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.916 |
3.12 |
-1.261 |
31 |
N4 |
N |
N4 |
N |
N |
N |
0 |
0.114 |
2.364 |
-0.066 |
32 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-3.533 |
-1.241 |
0.885 |
33 |
N5 |
N |
N5 |
N |
N |
N |
0 |
-0.165 |
0.232 |
0.921 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.192 |
-4.152 |
1.75 |
35 |
H21 |
H |
H21 |
N |
N |
N |
0 |
3.294 |
-4.904 |
0.41 |
36 |
H31 |
H |
H31 |
N |
N |
N |
0 |
4.727 |
-5.714 |
1.087 |
37 |
H2 |
H |
H2 |
N |
N |
N |
0 |
6.16 |
-3.863 |
0.27 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
4.311 |
-5.01 |
-1.87 |
39 |
H23 |
H |
H23 |
N |
N |
N |
0 |
5.933 |
-4.334 |
-2.154 |
40 |
H33 |
H |
H33 |
N |
N |
N |
0 |
5.744 |
-5.821 |
-1.193 |
41 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.134 |
-2.18 |
-1.287 |
42 |
H24 |
H |
H24 |
N |
N |
N |
0 |
3.527 |
-2.812 |
-0.855 |
43 |
H15 |
H |
H15 |
N |
N |
N |
0 |
3.95 |
-2.261 |
1.525 |
44 |
H25 |
H |
H25 |
N |
N |
N |
0 |
5.557 |
-1.629 |
1.093 |
45 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.986 |
3.881 |
-0.868 |
46 |
H9 |
H |
H9 |
N |
N |
N |
0 |
5.181 |
3.592 |
-1.102 |
47 |
H10 |
H |
H10 |
N |
N |
N |
0 |
7.364 |
2.154 |
-0.951 |
48 |
H15A |
H |
H15A |
N |
N |
N |
0 |
-1.577 |
-1.969 |
1.34 |
49 |
H118 |
H |
H118 |
N |
N |
N |
0 |
-6.038 |
-0.376 |
-2.54 |
50 |
H218 |
H |
H218 |
N |
N |
N |
0 |
-4.657 |
-1.452 |
-2.213 |
51 |
H318 |
H |
H318 |
N |
N |
N |
0 |
-6.191 |
-2.129 |
-2.811 |
52 |
HN6 |
H |
HN6 |
N |
N |
N |
0 |
-6.271 |
0.392 |
0.72 |
53 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.266 |
1.918 |
-0.085 |
54 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.012 |
-2.188 |
1.085 |
55 |
H22 |
H |
H22 |
N |
N |
N |
0 |
0.298 |
-0.429 |
1.459 |
B5P : Chemical Bonds
Total Number of Bonds: 58
B5P : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
B5P |
3h98 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724404066376) |
Bound ligand
|
2 |
1 |
|